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NCID-ZINC05008995

 MMsINC code: MMs02427349
Type: Neutral
Formula: C11H22S
SMILES:   SC1CCC(CC1C)C(C)(C)C
InChI:   InChI=1/C11H22S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -4.31279  SlogP: 3.7671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179605  Sterimol/B1: 2.42188  Sterimol/B2: 3.2639  Sterimol/B3: 3.41218
  Sterimol/B4: 6.03317  Sterimol/L: 11.5681 
 
 Surface and Volume Properties
  Accessible surface: 396.137  Positive charged surface: 269.085  Negative charged surface: 127.052  Volume: 209.375
  Hydrophobic surface: 280.923  Hydrophilic surface: 115.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.